6-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-ol

• ChemBase ID: 863463
• Molecular Formular: C12H9N3O2S
• Molecular Mass: 259.28376
• Monoisotopic Mass: 259.04154754
• SMILES: n1c(onc1Cc1cscc1)c1nc(O)ccc1
• Canonical SMILES: Oc1cccc(n1)c1onc(n1)Cc1cscc1
• InChI: InChI=1S/C12H9N3O2S/c16-11-3-1-2-9(13-11)12-14-10(15-17-12)6-8-4-5-18-7-8/h1-5,7H,6H2,(H,13,16)
• InChIKey: GQFRQUPSFLNZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-ol
• IUPAC Traditional name: 6-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-ol
• Synonyms: 6-[3-(3-thienylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.15544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.400867
• LogD (pH = 7.4): 3.4007936
• Log P: 3.400868
• Molar Refractivity: 77.9933 cm^3
• Polarizability: 25.48733 Å^3
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -3.22
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 3